Q8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C06 | sing | 1.74Å | 1.73Å | |
| O01 | C05 | sing | 1.36Å | 1.37Å | |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C09 | sing | 1.51Å | 1.51Å | |
| N03 | C09 | doub | 1.31Å | 1.30Å | Aromatic |
| N03 | C08 | sing | 1.34Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | N02 | sing | 1.35Å | 1.37Å | Aromatic |
| N01 | C08 | sing | 1.40Å | 1.39Å | |
| N01 | S01 | sing | 1.66Å | 1.66Å | |
| C08 | C07 | doub | 1.35Å | 1.34Å | Aromatic |
| C04 | S01 | sing | 1.76Å | 1.80Å | |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | BR1 | sing | 1.89Å | 1.88Å | |
| N02 | C07 | sing | 1.37Å | 1.36Å | Aromatic |
| N02 | C12 | sing | 1.47Å | 1.48Å | |
| O03 | S01 | doub | 1.42Å | 1.44Å | |
| S01 | O02 | doub | 1.42Å | 1.41Å | |
| C13 | C12 | sing | 1.55Å | 1.54Å | |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| C14 | C10 | sing | 1.54Å | 1.52Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C06 | C05 | 121.6° | 120.0° |
| CL1 | C06 | C01 | 116.9° | 120.0° |
| O01 | C05 | C06 | 121.5° | 120.1° |
| O01 | C05 | C04 | 119.1° | 120.0° |
| C05 | O01 | H17 | 109.5° | 114.0° |
| C05 | C06 | C01 | 121.6° | 120.0° |
| C06 | C05 | C04 | 119.5° | 119.9° |
| C06 | C01 | C02 | 119.2° | 120.0° |
| C06 | C01 | H8 | 120.4° | 120.0° |
| C15 | C09 | N03 | 125.4° | 125.5° |
| C15 | C09 | N02 | 122.7° | 125.6° |
| C09 | C15 | H5 | 109.5° | 109.5° |
| C09 | C15 | H6 | 109.5° | 109.5° |
| C09 | C15 | H7 | 109.5° | 109.5° |
| C09 | N03 | C08 | 104.3° | 109.3° |
| N03 | C09 | N02 | 111.9° | 108.9° |
| N03 | C08 | N01 | 119.0° | 126.0° |
| N03 | C08 | C07 | 112.1° | 107.9° |
| C05 | C04 | S01 | 121.4° | 120.0° |
| C05 | C04 | C03 | 118.5° | 119.9° |
| C01 | C02 | C03 | 120.0° | 120.1° |
| C01 | C02 | BR1 | 119.8° | 120.0° |
| C02 | C01 | H8 | 120.4° | 120.0° |
| C09 | N02 | C07 | 106.2° | 107.2° |
| C09 | N02 | C12 | 126.6° | 126.4° |
| C08 | N01 | S01 | 117.4° | 120.0° |
| N01 | C08 | C07 | 128.8° | 126.1° |
| C08 | N01 | H16 | 107.5° | 120.0° |
| N01 | S01 | C04 | 107.1° | 107.2° |
| N01 | S01 | O03 | 105.2° | 106.4° |
| N01 | S01 | O02 | 109.6° | 106.4° |
| S01 | N01 | H16 | 107.4° | 120.0° |
| C08 | C07 | N02 | 105.5° | 106.7° |
| C08 | C07 | H10 | 127.3° | 126.7° |
| S01 | C04 | C03 | 120.1° | 120.0° |
| C04 | S01 | O03 | 106.6° | 106.4° |
| C04 | S01 | O02 | 108.8° | 106.4° |
| C04 | C03 | C02 | 121.3° | 120.1° |
| C04 | C03 | H9 | 119.4° | 119.9° |
| C03 | C02 | BR1 | 120.2° | 119.9° |
| C02 | C03 | H9 | 119.4° | 120.0° |
| C07 | N02 | C12 | 127.2° | 126.4° |
| N02 | C07 | H10 | 127.2° | 126.6° |
| N02 | C12 | C13 | 109.1° | 110.5° |
| N02 | C12 | C11 | 111.3° | 110.5° |
| N02 | C12 | H13 | 110.3° | 110.6° |
| O03 | S01 | O02 | 119.1° | 123.2° |
| C12 | C13 | C14 | 106.5° | 102.8° |
| C13 | C12 | C11 | 107.2° | 104.2° |
| C12 | C13 | H3 | 110.2° | 110.7° |
| C12 | C13 | H4 | 110.2° | 110.8° |
| C13 | C12 | H13 | 109.4° | 110.5° |
| C13 | C14 | C10 | 105.1° | 104.1° |
| C14 | C13 | H3 | 110.2° | 110.8° |
| C14 | C13 | H4 | 110.2° | 110.8° |
| C13 | C14 | H14 | 110.6° | 110.5° |
| C13 | C14 | H15 | 110.5° | 110.5° |
| C12 | C11 | C10 | 105.2° | 106.6° |
| C12 | C11 | H11 | 110.5° | 110.1° |
| C12 | C11 | H12 | 110.5° | 110.0° |
| C11 | C12 | H13 | 109.4° | 110.5° |
| C14 | C10 | C11 | 105.7° | 106.6° |
| C14 | C10 | H1 | 110.4° | 110.0° |
| C14 | C10 | H2 | 110.4° | 110.0° |
| C10 | C14 | H14 | 110.5° | 110.4° |
| C10 | C14 | H15 | 110.6° | 110.5° |
| C11 | C10 | H1 | 110.4° | 110.1° |
| C11 | C10 | H2 | 110.4° | 110.1° |
| C10 | C11 | H11 | 110.5° | 110.0° |
| C10 | C11 | H12 | 110.5° | 110.0° |
| H1 | C10 | H2 | 109.5° | 110.0° |
| H3 | C13 | H4 | 109.5° | 110.8° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.4° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 110.0° |
| H14 | C14 | H15 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C06 | C05 | O01 | 1.1° | 0.2° |
| CL1 | C06 | C05 | C01 | 179.3° | 179.5° |
| CL1 | C06 | C05 | C04 | 179.7° | 180.0° |
| CL1 | C06 | C01 | C02 | 179.6° | 179.9° |
| CL1 | C06 | C01 | H8 | 0.4° | 0.3° |
| O01 | C05 | C06 | C04 | 179.2° | 179.8° |
| O01 | C05 | C06 | C01 | 179.7° | 179.7° |
| O01 | C05 | C04 | S01 | 1.5° | 0.0° |
| O01 | C05 | C04 | C03 | 179.9° | 180.0° |
| C05 | C06 | C01 | C02 | 0.3° | 0.6° |
| C06 | C05 | C04 | S01 | 179.3° | 179.8° |
| C06 | C05 | C04 | C03 | 0.9° | 0.2° |
| C05 | C06 | C01 | H8 | 179.7° | 179.8° |
| C06 | C05 | O01 | H17 | 157.6° | 84.6° |
| C01 | C06 | C05 | C04 | 0.4° | 0.5° |
| C06 | C01 | C02 | H8 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.7° | 0.3° |
| C06 | C01 | C02 | BR1 | 179.2° | 179.8° |
| C15 | C09 | N03 | N02 | 179.5° | 179.8° |
| C15 | C09 | N03 | C08 | 178.8° | 179.8° |
| C15 | C09 | N02 | C07 | 179.4° | 180.0° |
| C15 | C09 | N02 | C12 | 1.2° | 0.2° |
| C09 | C15 | H5 | H6 | 120.0° | 120.0° |
| C09 | C15 | H5 | H7 | 120.0° | 120.0° |
| C09 | C15 | H6 | H7 | 120.0° | 120.0° |
| C09 | N03 | C08 | N01 | 178.9° | 179.9° |
| C09 | N03 | C08 | C07 | 1.1° | 0.1° |
| N03 | C09 | N02 | C07 | 0.1° | 0.2° |
| N03 | C09 | N02 | C12 | 179.3° | 180.0° |
| N03 | C09 | C15 | H5 | 0.0° | 90.2° |
| N03 | C09 | C15 | H6 | 120.0° | 29.8° |
| N03 | C09 | C15 | H7 | 120.0° | 149.8° |
| C08 | N03 | C09 | N02 | 0.7° | 0.0° |
| N03 | C08 | N01 | C07 | 177.3° | 180.0° |
| N03 | C08 | N01 | S01 | 113.3° | 5.2° |
| N03 | C08 | C07 | N02 | 1.1° | 0.2° |
| N03 | C08 | C07 | H10 | 179.0° | 180.0° |
| N03 | C08 | N01 | H16 | 7.8° | 174.7° |
| C05 | C04 | S01 | N01 | 59.3° | 64.6° |
| C05 | C04 | S01 | C03 | 178.4° | 180.0° |
| C05 | C04 | C03 | C02 | 1.3° | 0.0° |
| C05 | C04 | S01 | O03 | 52.9° | 48.9° |
| C05 | C04 | S01 | O02 | 177.6° | 178.1° |
| C05 | C04 | C03 | H9 | 178.7° | 180.0° |
| C04 | C05 | O01 | H17 | 23.1° | 95.2° |
| C01 | C02 | C03 | C04 | 1.2° | 0.0° |
| C01 | C02 | C03 | BR1 | 178.4° | 179.9° |
| C01 | C02 | C03 | H9 | 178.8° | 179.9° |
| C09 | N02 | C07 | C08 | 0.6° | 0.3° |
| C09 | N02 | C07 | C12 | 179.4° | 179.8° |
| C09 | N02 | C12 | C13 | 101.4° | 120.0° |
| C09 | N02 | C12 | C11 | 140.4° | 125.3° |
| N02 | C09 | C15 | H5 | 179.5° | 90.0° |
| N02 | C09 | C15 | H6 | 59.4° | 150.0° |
| N02 | C09 | C15 | H7 | 60.6° | 30.0° |
| C09 | N02 | C07 | H10 | 179.5° | 180.0° |
| C09 | N02 | C12 | H13 | 18.7° | 2.7° |
| C08 | N01 | S01 | H16 | 121.1° | 179.9° |
| C08 | N01 | S01 | C04 | 75.8° | 63.9° |
| N01 | C08 | C07 | N02 | 178.5° | 179.7° |
| C08 | N01 | S01 | O03 | 171.1° | 177.5° |
| C08 | N01 | S01 | O02 | 42.0° | 49.6° |
| N01 | C08 | C07 | H10 | 1.5° | 0.0° |
| S01 | N01 | C08 | C07 | 69.4° | 174.8° |
| N01 | S01 | C04 | O03 | 112.2° | 113.5° |
| N01 | S01 | C04 | O02 | 118.3° | 113.5° |
| N01 | S01 | C04 | C03 | 122.4° | 115.5° |
| N01 | S01 | O03 | O02 | 123.2° | 122.9° |
| C08 | C07 | N02 | H10 | 180.0° | 179.7° |
| C08 | C07 | N02 | C12 | 180.0° | 179.9° |
| C07 | C08 | N01 | H16 | 169.5° | 5.3° |
| S01 | C04 | C03 | C02 | 179.7° | 180.0° |
| C04 | S01 | O03 | O02 | 123.3° | 123.0° |
| S01 | C04 | C03 | H9 | 0.3° | 0.0° |
| C04 | S01 | N01 | H16 | 45.3° | 116.1° |
| C04 | C03 | C02 | H9 | 180.0° | 180.0° |
| C04 | C03 | C02 | BR1 | 179.7° | 180.0° |
| C03 | C04 | S01 | O03 | 125.5° | 131.0° |
| C03 | C04 | S01 | O02 | 4.0° | 1.9° |
| C03 | C02 | C01 | H8 | 179.3° | 180.0° |
| BR1 | C02 | C01 | H8 | 0.8° | 0.1° |
| BR1 | C02 | C03 | H9 | 0.3° | 0.0° |
| C07 | N02 | C12 | C13 | 77.9° | 59.8° |
| C07 | N02 | C12 | C11 | 40.3° | 54.9° |
| C07 | N02 | C12 | H13 | 161.9° | 177.6° |
| N02 | C12 | C13 | C11 | 120.7° | 118.7° |
| N02 | C12 | C13 | H13 | 120.7° | 122.7° |
| N02 | C12 | C13 | C14 | 126.4° | 156.6° |
| N02 | C12 | C11 | H13 | 122.2° | 122.6° |
| N02 | C12 | C11 | C10 | 105.0° | 142.3° |
| N02 | C12 | C13 | H3 | 6.8° | 38.3° |
| N02 | C12 | C13 | H4 | 114.1° | 85.1° |
| C12 | N02 | C07 | H10 | 0.0° | 0.2° |
| N02 | C12 | C11 | H11 | 135.7° | 23.0° |
| N02 | C12 | C11 | H12 | 14.3° | 98.4° |
| O03 | S01 | N01 | H16 | 67.8° | 2.6° |
| O02 | S01 | N01 | H16 | 163.1° | 130.3° |
| C12 | C13 | C14 | H3 | 119.5° | 118.3° |
| C12 | C13 | C14 | H4 | 119.5° | 118.3° |
| C13 | C12 | C11 | H13 | 118.5° | 118.7° |
| C12 | C13 | C14 | C10 | 23.5° | 37.9° |
| C13 | C12 | C11 | C10 | 14.3° | 23.6° |
| C12 | C13 | H3 | H4 | 121.4° | 123.3° |
| C13 | C12 | C11 | H11 | 105.0° | 95.7° |
| C13 | C12 | C11 | H12 | 133.6° | 142.9° |
| C12 | C13 | C14 | H14 | 142.8° | 80.7° |
| C12 | C13 | C14 | H15 | 95.8° | 156.6° |
| C14 | C13 | C12 | C11 | 5.7° | 37.9° |
| C13 | C14 | C10 | H14 | 119.3° | 118.7° |
| C13 | C14 | C10 | H15 | 119.3° | 118.7° |
| C13 | C14 | C10 | C11 | 32.7° | 23.6° |
| C13 | C14 | C10 | H1 | 86.7° | 142.9° |
| C13 | C14 | C10 | H2 | 152.1° | 95.8° |
| C14 | C13 | H3 | H4 | 121.4° | 123.3° |
| C14 | C13 | C12 | H13 | 112.9° | 80.7° |
| C13 | C14 | H14 | H15 | 122.0° | 122.7° |
| C12 | C11 | C10 | C14 | 29.0° | 0.0° |
| C12 | C11 | C10 | H11 | 119.3° | 119.4° |
| C12 | C11 | C10 | H12 | 119.3° | 119.3° |
| C12 | C11 | C10 | H1 | 90.4° | 119.2° |
| C12 | C11 | C10 | H2 | 148.4° | 119.3° |
| C11 | C12 | C13 | H3 | 113.8° | 80.4° |
| C11 | C12 | C13 | H4 | 125.2° | 156.3° |
| C12 | C11 | H11 | H12 | 122.0° | 121.4° |
| C14 | C10 | C11 | H1 | 119.4° | 119.2° |
| C14 | C10 | C11 | H2 | 119.4° | 119.3° |
| C14 | C10 | H1 | H2 | 121.8° | 121.3° |
| C10 | C14 | C13 | H3 | 96.0° | 80.4° |
| C10 | C14 | C13 | H4 | 143.0° | 156.2° |
| C14 | C10 | C11 | H11 | 90.3° | 119.3° |
| C14 | C10 | C11 | H12 | 148.3° | 119.3° |
| C10 | C14 | H14 | H15 | 122.0° | 122.6° |
| C11 | C10 | H1 | H2 | 121.8° | 121.5° |
| C10 | C11 | H11 | H12 | 122.0° | 121.4° |
| C10 | C11 | C12 | H13 | 132.8° | 95.0° |
| C11 | C10 | C14 | H14 | 152.0° | 95.1° |
| C11 | C10 | C14 | H15 | 86.6° | 142.2° |
| H1 | C10 | C11 | H11 | 150.3° | 121.4° |
| H1 | C10 | C11 | H12 | 28.9° | 0.1° |
| H1 | C10 | C14 | H14 | 32.6° | 24.2° |
| H1 | C10 | C14 | H15 | 154.0° | 98.5° |
| H2 | C10 | C11 | H11 | 29.1° | 0.0° |
| H2 | C10 | C11 | H12 | 92.3° | 121.4° |
| H2 | C10 | C14 | H14 | 88.6° | 145.6° |
| H2 | C10 | C14 | H15 | 32.8° | 22.9° |
| H3 | C13 | C12 | H13 | 127.6° | 160.9° |
| H3 | C13 | C14 | H14 | 23.3° | 161.0° |
| H3 | C13 | C14 | H15 | 144.7° | 38.3° |
| H4 | C13 | C12 | H13 | 6.6° | 37.6° |
| H4 | C13 | C14 | H14 | 97.7° | 37.6° |
| H4 | C13 | C14 | H15 | 23.7° | 85.1° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H11 | C11 | C12 | H13 | 13.5° | 145.6° |
| H12 | C11 | C12 | H13 | 107.9° | 24.3° |
